2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid

C9H12F3NO3S — CID 63792537

IUPAC2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-2-7-13(5(4-17-7)8(15)16)6(14)3-9(10,11)12/h5,7H,2-4H2,1H3,(H,15,16)
InChIKeyIHXKWKWGKOSRRB-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.70
Rot. Bonds3

About 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792537) has the molecular formula C9H12F3NO3S and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792537
Molecular FormulaC9H12F3NO3S
Molecular Weight271.26 g/mol
Exact Mass271.05
IUPAC Name2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)CC(F)(F)F
InChIInChI=1S/C9H12F3NO3S/c1-2-7-13(5(4-17-7)8(15)16)6(14)3-9(10,11)12/h5,7H,2-4H2,1H3,(H,15,16)
InChIKeyIHXKWKWGKOSRRB-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63792537) is 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)CC(F)(F)F.
What is the InChIKey of 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IHXKWKWGKOSRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S/c1-2-7-13(5(4-17-7)8(15)16)6(14)3-9(10,11)12/h5,7H,2-4H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 271.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3,3,3-trifluoropropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).